CID 16131250

Einecs 274-726-3

Structural Information

Molecular Formula
C28H18N10O15S2
SMILES
C1=CC(=CC=C1N=NC2=C(C(=CC(=C2O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C28H18N10O15S2/c29-25-19(32-31-18-9-16(54(48,49)50)5-12-6-17(55(51,52)53)10-23(39)24(12)18)11-21(28(41)26(25)35-30-13-1-3-14(4-2-13)36(42)43)34-33-20-7-15(37(44)45)8-22(27(20)40)38(46)47/h1-11,39-41H,29H2,(H,48,49,50)(H,51,52,53)
InChIKey
RPJPUAFITPRDCK-UHFFFAOYSA-N
Compound name
4-[[2-amino-4-hydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

798.0394 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.04668 242.0
[M+Na]+ 821.02862 250.5
[M-H]- 797.03212 250.2
[M+NH4]+ 816.07322 251.1
[M+K]+ 837.00256 246.7
[M+H-H2O]+ 781.03666 233.5
[M+HCOO]- 843.03760 252.3
[M+CH3COO]- 857.05325 278.8
[M+Na-2H]- 819.01407 296.5
[M]+ 798.03885 308.8
[M]- 798.03995 308.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.